BBP-22497 Green

Cc1cc(Nc2ccnc(C3CCN(c4c(Cl)c(C5CC5)nn4C)C3)c2)n[nH]1
0.482
Platform Score
2D Structure
BBP-22497
C20H24ClN7 | Exact mass: 397.1782
Key Metrics
N/A
Vina (kcal/mol)
#-
Docking Rank
1
Hinge Binder
75
TPSA
398
MW
2
HBD
4.1
SlogP
Display Controls
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PLK4 Docking Result
N/A
kcal/mol (molecular docking)
Docking Rank#- of 1,249
Consensus Score-
ReceptorPLK4 (PDB: 4YUR)
Selective No
Selectivity Profile
ADMET Profile
BBB (BOILED-Egg) BBB+ (penetrant)
ADMET Status Pass (no hard fails)
hERG Risk pIC50 0.7 (low risk)
AMES MutagenicityNegative
P-gp Substrate No
CYP3A4 InhibitorInhibitor
HepatotoxicityPositive
Flags: ["hepatotox_positive", "P-gp_substrate", "CYP3A4_inhibitor"]
CNS Drug-Likeness
Physicochemical Properties
Molecular Weight397.91 Da
TPSA74.7 A^2
HBD2
HBA6
SlogP4.12
Fsp30.450
Rotatable Bonds5
Rings5 (3 aromatic)
QED0.677
SA Score3.53 (1=easy, 10=hard)
CNS MPO2.24 / 4.0
FormulaC20H24ClN7
Exact Mass397.1782
Classification
Scaffold (Murcko)C1CCC(CC2CCCC(C3CCC(C4CCC(C5CC5)C4)C3)C2)C1
Source Versionsv17
Best Source Score0.6723
Best Source Rank#929
Hinge Binder Aminopyrazole DAD
InChIKeyODVCPEOOPQFYLP-UHFFFAOYSA-N
Filter PassYes